NP-MRD: Showing NP-Card for Hypocriol D (NP0015480)

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Record Information

Version

2.0

Created at

2021-01-06 00:39:55 UTC

Updated at

2021-07-15 17:20:05 UTC

NP-MRD ID

NP0015480

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hypocriol D

Provided By

NPAtlas

Description

Hypocriol D is found in Trichoderma sp. Based on a literature review very few articles have been published on CHEMBL3946742.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107103D          

 88 93  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    2.7736   -3.4289    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533   -3.0089   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694   -2.2396   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921   -1.1035   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623   -0.1582    2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -1.6347    1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129   -0.2210    2.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    1.3510   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   -1.6108   -2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154   -0.4589   -2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539    0.1334   -2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311   -2.3144   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -1.6556    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3382   -4.4907    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824   -3.5281    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738   -3.0801    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450   -2.7035   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9735   -3.7816   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633   -4.1533   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4519   -2.3452    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6486   -0.1455    1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8502    2.7249   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7042    2.0882    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2033    2.9734    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  6
  5 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  1
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39  3  1  0
 24  7  1  0
 40 28  1  0
 26 10  1  0
 40 34  2  0
 26 19  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  6
  5 45  1  6
  7 46  1  6
  8 47  1  1
  9 48  1  0
 10 49  1  6
 11 50  1  1
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  1
 17 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  6
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 35 84  1  0
 36 85  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
M  END


  Mrv1652307042107103D          

 88 93  0  0  0  0            999 V2000
   -4.4126    4.0109   -1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785    3.3046   -0.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8559    2.0679   -0.3956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6376    1.8698    0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122    0.7861   -0.1796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8803    0.5690    0.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    0.8678    0.1622 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0290    2.0224    0.9186 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4412    3.2292    0.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777    1.9506    0.4132 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5156    2.1739    1.4382 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8722    3.6759    1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7722    1.4784    1.0435 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6473    0.0243    0.6617 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9228   -0.3439    0.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7370   -1.2501    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0707   -1.6640    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574   -1.7865    1.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   -0.1630   -0.4077 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0358   -1.5113   -0.5764 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2702   -2.0301   -2.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -2.5732    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997   -1.3141   -0.5172 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3905   -0.1561    0.3736 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4844   -0.5091    1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837    0.6937   -0.2830 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9538    0.8934   -1.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011   -0.4277   -0.4941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7981   -0.6593   -2.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223   -1.7213    0.1285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6271   -2.5583    0.1803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6195   -3.4801    1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801   -3.2909   -1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466   -1.4829    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9651   -1.4357    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6176   -0.2273    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9968    0.9674    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6936    2.2596    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7098    0.9434    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072   -0.2845   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452    5.0285   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643    4.1020   -1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0042    3.4735   -2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911    1.9336   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654    1.1556   -1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    1.2062   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.8111    1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430    3.1352   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379    2.7979   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011    1.9893    2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083    3.8113    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464    4.1890    1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1372    3.9959    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700    2.0076    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5270   -0.5430    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3295   -2.6971    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8198   -0.9957    0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1568   -1.5023   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697    0.1096   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -2.6442   -2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3560   -1.1414   -2.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244   -2.3526    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -3.4289    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533   -3.0089   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694   -2.2396   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921   -1.1035   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3129   -0.2210    2.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    1.3510   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8154   -0.4589   -2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539    0.1334   -2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3382   -4.4907    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824   -3.5281    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738   -3.0801    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450   -2.7035   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9735   -3.7816   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633   -4.1533   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4519   -2.3452    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6486   -0.1455    1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8502    2.7249   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7042    2.0882    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2033    2.9734    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
  5 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39  3  1  0  0  0  0
 24  7  1  0  0  0  0
 40 28  1  0  0  0  0
 26 10  1  0  0  0  0
 40 34  2  0  0  0  0
 26 19  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  3 44  1  6  0  0  0
  5 45  1  6  0  0  0
  7 46  1  6  0  0  0
  8 47  1  1  0  0  0
  9 48  1  0  0  0  0
 10 49  1  6  0  0  0
 11 50  1  1  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 56  1  1  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 19 60  1  6  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 27 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 35 84  1  0  0  0  0
 36 85  1  0  0  0  0
 38 86  1  0  0  0  0
 38 87  1  0  0  0  0
 38 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015480

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@]2([H])O[C@]([H])(OC([H])([H])[H])C3=C(C([H])=C([H])C4=C3[C@]2(C([H])([H])[H])C([H])([H])C4(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@]23O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H48O7/c1-16-11-12-19-23-21(16)27(37-10)40-28(31(23,8)14-29(19,4)5)39-26-24(35)22-17(2)13-20(38-18(3)34)25-30(6,7)15-32(26,9)33(22,25)36/h11-12,17,20,22,24-28,35-36H,13-15H2,1-10H3/t17-,20+,22-,24-,25+,26+,27+,28-,31+,32-,33-/m1/s1

> <INCHI_KEY>
PBKZIJVPGCDCOR-CTTWNACISA-N

> <FORMULA>
C33H48O7

> <MOLECULAR_WEIGHT>
556.74

> <EXACT_MASS>
556.340003886

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
63.323063171780554

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,4R,7R,8S,10R,11R)-2,11-dihydroxy-3-{[(4S,5R,7S)-7-methoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(12),8,10-trien-5-yl]oxy}-4,6,6,10-tetramethyltricyclo[5.3.1.0^{4,11}]undecan-8-yl acetate

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
5.1936010459999995

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.198244229913534

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.489363003758669

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3119157678097784

> <JCHEM_POLAR_SURFACE_AREA>
94.45

> <JCHEM_REFRACTIVITY>
150.12810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4R,7R,8S,10R,11R)-2,11-dihydroxy-3-{[(4S,5R,7S)-7-methoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(12),8,10-trien-5-yl]oxy}-4,6,6,10-tetramethyltricyclo[5.3.1.0^{4,11}]undecan-8-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 93  0  0  0  0  0  0  0  0999 V2000
   -4.4126    4.0109   -1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785    3.3046   -0.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8559    2.0679   -0.3956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6376    1.8698    0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122    0.7861   -0.1796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8803    0.5690    0.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    0.8678    0.1622 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0290    2.0224    0.9186 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4412    3.2292    0.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777    1.9506    0.4132 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5156    2.1739    1.4382 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8722    3.6759    1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7722    1.4784    1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473    0.0243    0.6617 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9228   -0.3439    0.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7370   -1.2501    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0707   -1.6640    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574   -1.7865    1.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   -0.1630   -0.4077 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0358   -1.5113   -0.5764 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2702   -2.0301   -2.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -2.5732    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997   -1.3141   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905   -0.1561    0.3736 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4844   -0.5091    1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837    0.6937   -0.2830 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9538    0.8934   -1.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011   -0.4277   -0.4941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7981   -0.6593   -2.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223   -1.7213    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271   -2.5583    0.1803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6195   -3.4801    1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801   -3.2909   -1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466   -1.4829    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9651   -1.4357    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6176   -0.2273    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9968    0.9674    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6936    2.2596    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7098    0.9434    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072   -0.2845   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452    5.0285   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643    4.1020   -1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0042    3.4735   -2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911    1.9336   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654    1.1556   -1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    1.2062   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.8111    1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430    3.1352   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379    2.7979   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011    1.9893    2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083    3.8113    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464    4.1890    1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1372    3.9959    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700    2.0076    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484    1.6057    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270   -0.5430    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3295   -2.6971    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8198   -0.9957    0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1568   -1.5023   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697    0.1096   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -2.6442   -2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927   -2.6026   -2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560   -1.1414   -2.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244   -2.3526    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -3.4289    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533   -3.0089   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694   -2.2396   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921   -1.1035   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623   -0.1582    2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -1.6347    1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129   -0.2210    2.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    1.3510   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   -1.6108   -2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154   -0.4589   -2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539    0.1334   -2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311   -2.3144   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -1.6556    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3382   -4.4907    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824   -3.5281    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738   -3.0801    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450   -2.7035   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9735   -3.7816   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633   -4.1533   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4519   -2.3452    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6486   -0.1455    1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8502    2.7249   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7042    2.0882    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2033    2.9734    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  6
  5 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  1
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39  3  1  0
 24  7  1  0
 40 28  1  0
 26 10  1  0
 40 34  2  0
 26 19  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  6
  5 45  1  6
  7 46  1  6
  8 47  1  1
  9 48  1  0
 10 49  1  6
 11 50  1  1
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  1
 17 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  6
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 35 84  1  0
 36 85  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.413   4.011  -1.374  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.378   3.305  -0.176  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.856   2.068  -0.396  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.638   1.870   0.300  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.912   0.786  -0.180  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.880   0.569   0.729  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.319   0.868   0.162  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.029   2.022   0.919  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.441   3.229   0.660  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.478   1.951   0.413  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.516   2.174   1.438  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.872   3.676   1.460  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.772   1.478   1.044  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.647   0.024   0.662  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.923  -0.344   0.137  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.737  -1.250   0.762  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.071  -1.664   0.254  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.357  -1.787   1.842  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.644  -0.163  -0.408  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.036  -1.511  -0.576  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.270  -2.030  -2.007  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.508  -2.573   0.329  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.500  -1.314  -0.517  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.391  -0.156   0.374  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.484  -0.509   1.764  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.484   0.694  -0.283  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.954   0.893  -1.591  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.701  -0.428  -0.494  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.798  -0.659  -2.009  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.322  -1.721   0.129  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.627  -2.558   0.180  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.619  -3.480   1.365  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.880  -3.291  -1.091  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.647  -1.483   0.348  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.965  -1.436   0.795  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.618  -0.227   0.847  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.997   0.967   0.462  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.694   2.260   0.519  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.710   0.943   0.022  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.107  -0.285  -0.011  0.00  0.00           C+0
HETATM   41  H   UNK     0      -4.845   5.029  -1.182  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.364   4.102  -1.755  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.004   3.474  -2.129  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.591   1.934  -1.464  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.465   1.156  -1.151  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.199   1.206  -0.866  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.072   1.811   1.995  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.143   3.135  -0.149  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.538   2.798  -0.336  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.201   1.989   2.493  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.708   3.811   2.160  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.946   4.189   1.791  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.137   3.996   0.416  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.170   2.008   0.131  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.548   1.606   1.831  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.527  -0.543   1.572  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.329  -2.697   0.548  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.820  -0.996   0.731  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.157  -1.502  -0.844  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.170   0.110  -1.377  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.426  -2.644  -2.354  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.193  -2.603  -2.087  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.356  -1.141  -2.667  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.624  -2.353   1.378  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.774  -3.429   0.261  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.453  -3.009  -0.110  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.069  -2.240  -0.112  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.092  -1.103  -1.506  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.562  -0.158   2.326  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.395  -1.635   1.875  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.313  -0.221   2.383  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.633   1.351  -2.137  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.365  -1.611  -2.314  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.815  -0.459  -2.390  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.154   0.133  -2.494  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.631  -2.314  -0.513  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.871  -1.656   1.119  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.338  -4.491   1.030  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.682  -3.528   1.745  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.974  -3.080   2.153  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.445  -2.704  -1.833  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.974  -3.782  -1.503  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.563  -4.153  -0.830  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.452  -2.345   1.093  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.649  -0.146   1.190  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.850   2.725  -0.475  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.704   2.088   0.939  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.203   2.973   1.243  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   39   44                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   28   45                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   24   46                                             
CONECT    8    7    9   10   47                                             
CONECT    9    8   48                                                       
CONECT   10    8   11   26   49                                             
CONECT   11   10   12   13   50                                             
CONECT   12   11   51   52   53                                             
CONECT   13   11   14   54   55                                             
CONECT   14   13   15   19   56                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   57   58   59                                             
CONECT   18   16                                                            
CONECT   19   14   20   26   60                                             
CONECT   20   19   21   22   23                                             
CONECT   21   20   61   62   63                                             
CONECT   22   20   64   65   66                                             
CONECT   23   20   24   67   68                                             
CONECT   24   23   25   26    7                                             
CONECT   25   24   69   70   71                                             
CONECT   26   24   27   10   19                                             
CONECT   27   26   72                                                       
CONECT   28    5   29   30   40                                             
CONECT   29   28   73   74   75                                             
CONECT   30   28   31   76   77                                             
CONECT   31   30   32   33   34                                             
CONECT   32   31   78   79   80                                             
CONECT   33   31   81   82   83                                             
CONECT   34   31   35   40                                                  
CONECT   35   34   36   84                                                  
CONECT   36   35   37   85                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   86   87   88                                             
CONECT   39   37   40    3                                                  
CONECT   40   39   28   34                                                  
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
CONECT   45    5                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   19                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   27                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  186    0
END

RDKit          3D

88 93  0  0  0  0  0  0  0  0999 V2000
   -4.4126    4.0109   -1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785    3.3046   -0.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8559    2.0679   -0.3956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6376    1.8698    0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122    0.7861   -0.1796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8803    0.5690    0.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    0.8678    0.1622 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0290    2.0224    0.9186 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4412    3.2292    0.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777    1.9506    0.4132 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5156    2.1739    1.4382 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8722    3.6759    1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7722    1.4784    1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473    0.0243    0.6617 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9228   -0.3439    0.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7370   -1.2501    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0707   -1.6640    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574   -1.7865    1.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   -0.1630   -0.4077 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0358   -1.5113   -0.5764 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2702   -2.0301   -2.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -2.5732    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997   -1.3141   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905   -0.1561    0.3736 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4844   -0.5091    1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837    0.6937   -0.2830 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9538    0.8934   -1.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011   -0.4277   -0.4941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7981   -0.6593   -2.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223   -1.7213    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271   -2.5583    0.1803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6195   -3.4801    1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801   -3.2909   -1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466   -1.4829    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9651   -1.4357    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6176   -0.2273    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9968    0.9674    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6936    2.2596    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7098    0.9434    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072   -0.2845   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452    5.0285   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643    4.1020   -1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0042    3.4735   -2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911    1.9336   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654    1.1556   -1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    1.2062   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.8111    1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430    3.1352   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379    2.7979   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011    1.9893    2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083    3.8113    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464    4.1890    1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1372    3.9959    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700    2.0076    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484    1.6057    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270   -0.5430    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3295   -2.6971    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8198   -0.9957    0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1568   -1.5023   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697    0.1096   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -2.6442   -2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927   -2.6026   -2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560   -1.1414   -2.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244   -2.3526    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -3.4289    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533   -3.0089   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694   -2.2396   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921   -1.1035   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623   -0.1582    2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -1.6347    1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129   -0.2210    2.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    1.3510   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   -1.6108   -2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154   -0.4589   -2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539    0.1334   -2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311   -2.3144   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -1.6556    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3382   -4.4907    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824   -3.5281    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738   -3.0801    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450   -2.7035   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9735   -3.7816   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633   -4.1533   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4519   -2.3452    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6486   -0.1455    1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8502    2.7249   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7042    2.0882    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2033    2.9734    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  6
  5 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  1
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39  3  1  0
 24  7  1  0
 40 28  1  0
 26 10  1  0
 40 34  2  0
 26 19  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  6
  5 45  1  6
  7 46  1  6
  8 47  1  1
  9 48  1  0
 10 49  1  6
 11 50  1  1
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  1
 17 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  6
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 35 84  1  0
 36 85  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1R,2R,3R,4R,7R,8S,10R,11R)-2,11-Dihydroxy-3-{[(4S,5R,7S)-7-methoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0,]dodeca-1(12),8,10-trien-5-yl]oxy}-4,6,6,10-tetramethyltricyclo[5.3.1.0,]undecan-8-yl acetic acid	Generator

Chemical Formula

C₃₃H₄₈O₇

Average Mass

556.7400 Da

Monoisotopic Mass

556.34000 Da

IUPAC Name

(1R,2R,3R,4R,7R,8S,10R,11R)-2,11-dihydroxy-3-{[(4S,5R,7S)-7-methoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(12),8,10-trien-5-yl]oxy}-4,6,6,10-tetramethyltricyclo[5.3.1.0^{4,11}]undecan-8-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H]3[C@H](C)C[C@H](OC(C)=O)[C@H]4C(C)(C)C[C@@]2(C)[C@@]34O)[C@@]2(C)CC(C)(C)C3=C2C1=C(C)C=C3

InChI Identifier

InChI=1S/C33H48O7/c1-16-11-12-19-23-21(16)27(37-10)40-28(31(23,8)14-29(19,4)5)39-26-24(35)22-17(2)13-20(38-18(3)34)25-30(6,7)15-32(26,9)33(22,25)36/h11-12,17,20,22,24-28,35-36H,13-15H2,1-10H3/t17-,20+,22-,24-,25+,26+,27+,28-,31+,32-,33-/m1/s1

InChI Key

PBKZIJVPGCDCOR-CTTWNACISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trichoderma sp.	NPAtlas	27328173

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.45	ALOGPS
logP	5.19	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	13.49	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	150.13 m³·mol⁻¹	ChemAxon
Polarizability	63.32 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA021975

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

76776593

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134148216

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Hypocriol D (NP0015480)

MOL for NP0015480 (Hypocriol D)

3D MOL for NP0015480 (Hypocriol D)

3D SDF for NP0015480 (Hypocriol D)

3D-SDF for NP0015480 (Hypocriol D)

PDB for NP0015480 (Hypocriol D)

3D PDB for NP0015480 (Hypocriol D)

SMILES for NP0015480 (Hypocriol D)

INCHI for NP0015480 (Hypocriol D)

Structure for NP0015480 (Hypocriol D)

3D Structure for NP0015480 (Hypocriol D)